[Wien] Elastic constants calculaions for HCP structure

[jgutier at cc.uoi.gr]

Dear Wien2k users,

I am PhD student and I and now I am performing calculations by means of WIEN2k
code. The purpose of my calculations is to get the elastic constants for
Titanium HCP-phase. I am using the Package for calculating elastic tensors of
hexagonal made by Prof. Morteza Jamal.


I am running this case:

Ti_HCP_example
H   LATTICE,NONEQUIV.ATOMS:  1 194 P63/mmc
MODE OF CALC=RELA unit=bohr
  5.574694  5.574694  8.843922 90.000000 90.000000120.000000
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.75000000
          MULT= 2          ISPLIT= 4
      -1: X=0.66666667 Y=0.33333333 Z=0.25000000
Ti1        NPT=  781  R0=0.00005000 RMT=   2.40000   Z: 22.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000


using these inputs:
- Xc = PBE-GGA
- 9000 k-points
- R_Kmax = 11,
- L_max = 12,
and the default values for the rest options.

What means that I am running the same example that is in the tutorial. But my
results are:

C11 = 36.3691 GPa                           C12 = 25.4916 GPa
                    C13 = 19.2926 GPa
C33 = 46.0047 GPa                           C55 =  GPa

which are different that the ones shown in the example.

I would be very grateful if somebody could suggest me how to rectify this
problem. Thank you very much in advance.

Best regards.
Julio Gutierrez